Task: analyze forbidden bonds, certain Ti-O-C angles on: (i) crest conformers, (ii) xtb optimization steps (iii) DFT opt steps

Setup

Import libraries

Helper functions

Define some constants

Analysis: forbidden bond distances, Ti-O-C angles, etc

1. Define features of interest: bonds, angles, etc.

2. Define datasets

Define dataset(s) containing CREST conformers

Define dataset(s) containing xtb optimization trajectories

Define dataset(s) containing DFT optimization trajectories

3. Analysis of forbidden bonds

Plot forbidden bonds distances for CREST conformers

Plot forbidden bonds distances for xtb optimization steps

Plot forbidden bonds distances: DFT optimization steps, reoptimize CREST best with DFT

4. Analysis of Ti-O-C angles

Ti-O-C angles of CREST conformers

Ti-O-C angles with xtb optimization

Ti-O-C angles with DFT

Histograms

Box-plots

End